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ID: ALA1490485
Max Phase: Preclinical
Molecular Formula: C14H10ClFN2OS
Molecular Weight: 308.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(C(=O)c2sc3cc(F)ccc3c2Cl)n1
Standard InChI: InChI=1S/C14H10ClFN2OS/c1-7-5-8(2)18(17-7)14(19)13-12(15)10-4-3-9(16)6-11(10)20-13/h3-6H,1-2H3
Standard InChI Key: CGOYDOLGTXOQMK-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 Activities
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Integrin alpha-L 31 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 308.77 | Molecular Weight (Monoisotopic): 308.0186 | AlogP: 4.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.55 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -2.58 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):